methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate

C32H39FO5 — CID 71018668

About methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate

methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate (PubChem CID 71018668) has the molecular formula C32H39FO5 and a molecular weight of 522.66 g/mol. Its IUPAC name is methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate
• PubChem CID: 71018668
• Molecular Formula: C32H39FO5
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.28
• IUPAC Name: methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate
• SMILES: CCC[C@@H](CC(=O)OC)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(COC(C)(C)C)c2)c1
• InChI: InChI=1S/C32H39FO5/c1-7-9-23(18-31(34)36-6)24-10-8-11-27(17-24)37-20-22-12-14-28(25(16-22)21-38-32(2,3)4)29-19-26(35-5)13-15-30(29)33/h8,10-17,19,23H,7,9,18,20-21H2,1-6H3/t23-/m0/s1
• InChIKey: NNQYJAXMMDGEKX-QHCPKHFHSA-N
• XLogP: 7.84
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate?

The IUPAC name of methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate (CID 71018668) is methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate.

What is the SMILES notation for methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate?

The canonical SMILES for methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate is CCC[C@@H](CC(=O)OC)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(COC(C)(C)C)c2)c1.

What is the InChIKey of methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate?

The InChIKey is NNQYJAXMMDGEKX-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H39FO5/c1-7-9-23(18-31(34)36-6)24-10-8-11-27(17-24)37-20-22-12-14-28(25(16-22)21-38-32(2,3)4)29-19-26(35-5)13-15-30(29)33/h8,10-17,19,23H,7,9,18,20-21H2,1-6H3/t23-/m0/s1.

What are the key properties of methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate?

methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate has a molecular weight of 522.66 g/mol, XLogP of 7.84, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate is sourced from PubChem (CID 71018668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).